CID 485324

H-c-k-f-w-e

Structural Information

Molecular Formula
C40H52N10O8S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)O)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C40H52N10O8S/c41-15-7-6-12-31(47-40(58)34(22-59)50-36(54)29(42)18-27-20-43-23-45-27)37(55)48-32(16-24-8-2-1-3-9-24)39(57)49-33(38(56)46-26(21-51)13-14-35(52)53)17-25-19-44-30-11-5-4-10-28(25)30/h1-5,8-11,19-21,23,26,29,31-34,44,59H,6-7,12-18,22,41-42H2,(H,43,45)(H,46,56)(H,47,58)(H,48,55)(H,49,57)(H,50,54)(H,52,53)/t26-,29-,31-,32-,33-,34-/m0/s1
InChIKey
OKLXHHCZIDSZBX-UTAWLRTRSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.369 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.37628 279.6
[M+Na]+ 855.35822 282.4
[M-H]- 831.36172 281.8
[M+NH4]+ 850.40282 283.2
[M+K]+ 871.33216 281.6
[M+H-H2O]+ 815.36626 255.9
[M+HCOO]- 877.36720 283.1
[M+CH3COO]- 891.38285 285.4
[M+Na-2H]- 853.34367 302.4
[M]+ 832.36845 326.1
[M]- 832.36955 326.1
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

No patent data available for this compound.