CID 507487

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(1h-indol-3-yl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C29H43N5O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H43N5O7S/c1-17(2)13-23(32-27(38)22(9-10-25(35)36)34-29(40)41-15-18(3)4)28(39)33-24(16-42)26(37)30-12-11-19-14-31-21-8-6-5-7-20(19)21/h5-8,14,17-18,22-24,31,42H,9-13,15-16H2,1-4H3,(H,30,37)(H,32,38)(H,33,39)(H,34,40)(H,35,36)/t22-,23-,24-/m0/s1
InChIKey
OSLQGWZIMUIONK-HJOGWXRNSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.2883 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.29558 245.4
[M+Na]+ 628.27752 239.1
[M-H]- 604.28102 243.2
[M+NH4]+ 623.32212 245.6
[M+K]+ 644.25146 239.5
[M+H-H2O]+ 588.28556 236.6
[M+HCOO]- 650.28650 251.9
[M+CH3COO]- 664.30215 267.1
[M+Na-2H]- 626.26297 236.8
[M]+ 605.28775 249.5
[M]- 605.28885 249.5
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.