CID 507451

4-[2-[[(2r)-2-[[(2s)-2-[[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C28H44N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C28H44N4O7S/c1-16(2)13-21(30-26(35)23(18(5)6)32-28(38)39-14-17(3)4)25(34)31-22(15-40)24(33)29-12-11-19-7-9-20(10-8-19)27(36)37/h7-10,16-18,21-23,40H,11-15H2,1-6H3,(H,29,33)(H,30,35)(H,31,34)(H,32,38)(H,36,37)/t21-,22-,23-/m0/s1
InChIKey
DXNUVQWAUDWRRZ-VABKMULXSA-N
Compound name
4-[2-[[(2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2931 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.30038 237.7
[M+Na]+ 603.28232 251.8
[M-H]- 579.28582 247.7
[M+NH4]+ 598.32692 250.0
[M+K]+ 619.25626 247.2
[M+H-H2O]+ 563.29036 240.5
[M+HCOO]- 625.29130 222.8
[M+CH3COO]- 639.30695 267.3
[M+Na-2H]- 601.26777 229.3
[M]+ 580.29255 230.1
[M]- 580.29365 230.1
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

No patent data available for this compound.