CID 507480

3-chloro-4-[2-[[(2r)-2-[[(2s)-2-[[(2s)-2-[(1,1-dioxothian-4-yl)oxycarbonylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C29H43ClN4O9S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC2CCS(=O)(=O)CC2
InChI
InChI=1S/C29H43ClN4O9S2/c1-16(2)13-22(32-27(37)24(17(3)4)34-29(40)43-20-8-11-45(41,42)12-9-20)26(36)33-23(15-44)25(35)31-10-7-18-5-6-19(28(38)39)14-21(18)30/h5-6,14,16-17,20,22-24,44H,7-13,15H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,40)(H,38,39)/t22-,23-,24-/m0/s1
InChIKey
MUGWCHVAHLNZMQ-HJOGWXRNSA-N
Compound name
3-chloro-4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(1,1-dioxothian-4-yl)oxycarbonylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.216 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.22328 242.7
[M+Na]+ 713.20522 235.1
[M-H]- 689.20872 242.7
[M+NH4]+ 708.24982 264.3
[M+K]+ 729.17916 235.0
[M+H-H2O]+ 673.21326 237.6
[M+HCOO]- 735.21420 244.4
[M+CH3COO]- 749.22985 278.2
[M+Na-2H]- 711.19067 237.0
[M]+ 690.21545 247.1
[M]- 690.21655 247.1
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.