CID 507522

(4s)-4-(cyclohexanecarbonylamino)-5-[[(1s)-1-[[(1r)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H46N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)C2CCCCC2
InChI
InChI=1S/C30H46N4O7S/c1-19(2)17-24(33-29(39)23(13-14-26(35)36)32-27(37)21-7-5-4-6-8-21)30(40)34-25(18-42)28(38)31-16-15-20-9-11-22(41-3)12-10-20/h9-12,19,21,23-25,42H,4-8,13-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,40)(H,35,36)/t23-,24-,25-/m0/s1
InChIKey
RTPAOCUAWCFTIP-SDHOMARFSA-N
Compound name
(4S)-4-(cyclohexanecarbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3087 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31598 243.3
[M+Na]+ 629.29792 234.0
[M-H]- 605.30142 243.5
[M+NH4]+ 624.34252 241.9
[M+K]+ 645.27186 234.4
[M+H-H2O]+ 589.30596 233.3
[M+HCOO]- 651.30690 248.4
[M+CH3COO]- 665.32255 269.7
[M+Na-2H]- 627.28337 233.2
[M]+ 606.30815 242.3
[M]- 606.30925 242.3
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.