CID 16130593

N-[(1r)-2-[(2r)-2-carbamoylpyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C56H57N15O11S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)N[C@H](CO)C(=O)N8CCC[C@@H]8C(=O)N)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C56H57N15O11S6/c1-24(2)39-55-70-42(36(88-55)19-82-5)48(79)59-17-38(74)67-43(44(75)26-10-7-6-8-11-26)54-66-34(23-86-54)52-63-31(20-84-52)41-27(50-64-32(21-83-50)46(77)61-29(16-37(73)58-4)53-69-40(25(3)87-53)49(80)68-39)13-14-28(60-41)51-65-33(22-85-51)47(78)62-30(18-72)56(81)71-15-9-12-35(71)45(57)76/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,72,75H,9,12,15-19H2,1-5H3,(H2,57,76)(H,58,73)(H,59,79)(H,61,77)(H,62,78)(H,67,74)(H,68,80)/t29?,30-,35-,39?,43?,44?/m1/s1
InChIKey
MWAMSYZOMWJUAE-ICKMNVTQSA-N
Compound name
N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1307.2687 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1308.2760 246.7
[M+Na]+ 1330.2579 263.1
[M-H]- 1306.2614 246.9
[M+NH4]+ 1325.3025 253.2
[M+K]+ 1346.2319 254.9
[M+H-H2O]+ 1290.2660 233.7
[M+HCOO]- 1352.2669 253.8
[M+CH3COO]- 1366.2826 255.8
[M+Na-2H]- 1328.2434 242.9
[M]+ 1307.2682 289.4
[M]- 1307.2692 289.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.