CID 507523

(4s)-4-(cycloheptanecarbonylamino)-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
C31H48N4O7S
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)C2CCCCCC2
InChI
InChI=1S/C31H48N4O7S/c1-20(2)18-25(31(41)35-26(19-43)29(39)32-17-16-21-10-12-23(42-3)13-11-21)34-30(40)24(14-15-27(36)37)33-28(38)22-8-6-4-5-7-9-22/h10-13,20,22,24-26,43H,4-9,14-19H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t24-,25-,26-/m0/s1
InChIKey
XFUKXGHFAWALES-GSDHBNRESA-N
Compound name
(4S)-4-(cycloheptanecarbonylamino)-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

620.32434 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.33162 245.9
[M+Na]+ 643.31356 235.3
[M-H]- 619.31706 247.6
[M+NH4]+ 638.35816 244.1
[M+K]+ 659.28750 242.9
[M+H-H2O]+ 603.32160 235.9
[M+HCOO]- 665.32254 250.9
[M+CH3COO]- 679.33819 268.6
[M+Na-2H]- 641.29901 235.3
[M]+ 620.32379 242.2
[M]- 620.32489 242.2
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.