CID 71311817

1926163-49-6

Structural Information

Molecular Formula
C62H75N11O15S2
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)N4C(=O)CC(C4=O)SCCC(=O)NC[C@@](C)(C[C@H]5C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]6CSC7=C(C[C@@H](C(=O)N5)NC(=O)[C@@H](NC(=O)[C@@H]8C[C@@H](CN8C6=O)O)C)C9=CC=CC=C9N7)[C@H](C)O)C)O)C
InChI
InChI=1S/C62H75N11O15S2/c1-8-71(9-2)36-18-19-38-30(3)50(61(86)88-46(38)22-36)34-14-16-35(17-15-34)73-49(77)25-47(60(73)85)89-21-20-48(76)63-29-62(7,87)26-43-55(81)64-32(5)53(79)70-51(33(6)74)57(83)68-44-28-90-58-40(39-12-10-11-13-41(39)69-58)24-42(54(80)67-43)66-52(78)31(4)65-56(82)45-23-37(75)27-72(45)59(44)84/h10-19,22,31-33,37,42-45,47,51,69,74-75,87H,8-9,20-21,23-29H2,1-7H3,(H,63,76)(H,64,81)(H,65,82)(H,66,78)(H,67,80)(H,68,83)(H,70,79)/t31-,32-,33-,37-,42-,43-,44-,45-,47?,51+,62+/m0/s1
InChIKey
GNSRKMXDGGXWDM-AZPABDIKSA-N
Compound name
3-[1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[(2R)-2-hydroxy-3-[(1S,14R,18S,20S,23S,28S,31S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1277.4885 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1278.4958 313.5
[M+Na]+ 1300.4777 324.2
[M-H]- 1276.4812 306.9
[M+NH4]+ 1295.5223 314.3
[M+K]+ 1316.4517 304.2
[M+H-H2O]+ 1260.4858 288.1
[M+HCOO]- 1322.4867 313.9
[M+CH3COO]- 1336.5024 315.3
[M+Na-2H]- 1298.4632 310.4
[M]+ 1277.4880 336.6
[M]- 1277.4890 336.6
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.