CID 507486

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

Structural Information

Molecular Formula
C31H45N5O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CN(C2=CC=CC=C21)CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C31H45N5O9S/c1-18(2)13-23(33-29(42)22(9-10-26(37)38)35-31(44)45-16-19(3)4)30(43)34-24(17-46)28(41)32-12-11-20-14-36(15-27(39)40)25-8-6-5-7-21(20)25/h5-8,14,18-19,22-24,46H,9-13,15-17H2,1-4H3,(H,32,41)(H,33,42)(H,34,43)(H,35,44)(H,37,38)(H,39,40)/t22-,23-,24-/m0/s1
InChIKey
AUPQLTUPQCXJIK-HJOGWXRNSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[1-(carboxymethyl)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

2
Patents

663.2938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.30108 245.2
[M+Na]+ 686.28302 248.7
[M-H]- 662.28652 258.1
[M+NH4]+ 681.32762 259.6
[M+K]+ 702.25696 242.5
[M+H-H2O]+ 646.29106 247.3
[M+HCOO]- 708.29200 233.3
[M+CH3COO]- 722.30765 278.4
[M+Na-2H]- 684.26847 271.5
[M]+ 663.29325 284.1
[M]- 663.29435 284.1
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

patents stripe