CID 485323

H-c-k-f-w-d

Structural Information

Molecular Formula
C39H50N10O8S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=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/C39H50N10O8S/c40-13-7-6-12-30(46-39(57)33(21-58)49-35(53)28(41)16-25-19-42-22-44-25)36(54)47-31(14-23-8-2-1-3-9-23)38(56)48-32(37(55)45-26(20-50)17-34(51)52)15-24-18-43-29-11-5-4-10-27(24)29/h1-5,8-11,18-20,22,26,28,30-33,43,58H,6-7,12-17,21,40-41H2,(H,42,44)(H,45,55)(H,46,57)(H,47,54)(H,48,56)(H,49,53)(H,51,52)/t26-,28-,30-,31-,32-,33-/m0/s1
InChIKey
FLOZIKKPSLSTTJ-XLLRBFPLSA-N
Compound name
(3S)-3-[[(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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.3534 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.36068 276.7
[M+Na]+ 841.34262 279.6
[M-H]- 817.34612 279.0
[M+NH4]+ 836.38722 280.4
[M+K]+ 857.31656 278.9
[M+H-H2O]+ 801.35066 253.2
[M+HCOO]- 863.35160 280.3
[M+CH3COO]- 877.36725 282.7
[M+Na-2H]- 839.32807 299.5
[M]+ 818.35285 323.3
[M]- 818.35395 323.3
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.