CID 46830813

Cyanopeptolin 1020

Structural Information

Molecular Formula
C50H72N10O13
SMILES
CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
InChIKey
NYXUAFLMUQAJPS-AYGLBTBXSA-N
Compound name
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2
Patents

1020.528 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.5353 319.3
[M+Na]+ 1043.5172 318.4
[M-H]- 1019.5207 311.6
[M+NH4]+ 1038.5618 316.4
[M+K]+ 1059.4912 301.5
[M+H-H2O]+ 1003.5253 290.2
[M+HCOO]- 1065.5262 316.1
[M+CH3COO]- 1079.5419 317.9
[M+Na-2H]- 1041.5027 338.1
[M]+ 1020.5275 334.9
[M]- 1020.5285 334.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe