CID 9897832

Pd 156252

Structural Information

Molecular Formula
C53H69N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C
InChI
InChI=1S/C53H69N7O10/c1-9-30(5)45(52(68)60(8)47(31(6)10-2)51(67)58-42(53(69)70)26-35-28-54-39-22-16-15-19-36(35)39)59-49(65)41(27-43(62)63)56-48(64)40(25-29(3)4)57-50(66)46(55-32(7)61)44-37-20-13-11-17-33(37)23-24-34-18-12-14-21-38(34)44/h11-22,28-31,40-42,44-47,54H,9-10,23-27H2,1-8H3,(H,55,61)(H,56,64)(H,57,66)(H,58,67)(H,59,65)(H,62,63)(H,69,70)/t30-,31-,40-,41-,42-,45-,46+,47-/m0/s1
InChIKey
IMUGSKXBYQZCBP-WFAAYPMKSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

963.5106 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.51788 293.9
[M+Na]+ 986.49982 288.7
[M-H]- 962.50332 299.0
[M+NH4]+ 981.54442 294.9
[M+K]+ 1002.4738 275.7
[M+H-H2O]+ 946.50786 266.7
[M+HCOO]- 1008.5088 294.8
[M+CH3COO]- 1022.5245 296.8
[M+Na-2H]- 984.48527 323.3
[M]+ 963.51005 339.9
[M]- 963.51115 339.9
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