CID 507454

(4s)-4-(isobutoxycarbonylamino)-5-[[(1s)-1-[[(1r)-2-[2-[4-(3-methoxy-3-oxo-propyl)phenyl]ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H48N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)CCC(=O)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C31H48N4O9S/c1-19(2)16-24(33-29(40)23(11-12-26(36)37)35-31(42)44-17-20(3)4)30(41)34-25(18-45)28(39)32-15-14-22-8-6-21(7-9-22)10-13-27(38)43-5/h6-9,19-20,23-25,45H,10-18H2,1-5H3,(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
OANNMDOMYCRSDH-SDHOMARFSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-(3-methoxy-3-oxopropyl)phenyl]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

652.3142 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.32148 251.3
[M+Na]+ 675.30342 264.5
[M-H]- 651.30692 262.0
[M+NH4]+ 670.34802 265.2
[M+K]+ 691.27736 260.3
[M+H-H2O]+ 635.31146 254.0
[M+HCOO]- 697.31240 235.8
[M+CH3COO]- 711.32805 278.2
[M+Na-2H]- 673.28887 241.3
[M]+ 652.31365 244.5
[M]- 652.31475 244.5
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.