CID 491614

(2s)-2-[[2-[[(3r)-3-[[(2s)-4-methyl-2-[[(2s)-2-(1-oxothian-4-yl)-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C36H48N6O11S2
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCS(=O)CC2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C36H48N6O11S2/c1-4-8-26(31(44)35(48)38-20-28(43)41-30(36(49)50)22-9-6-5-7-10-22)39-33(46)27(19-21(2)3)40-34(47)29(23-15-17-54(51)18-16-23)42-32(45)24-11-13-25(14-12-24)55(37,52)53/h5-7,9-14,21,23,26-27,29-30H,4,8,15-20H2,1-3H3,(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,45)(H,49,50)(H2,37,52,53)/t23?,26-,27+,29+,30+,54?/m1/s1
InChIKey
NDMTZHRSBYJVGA-QHJDEJLUSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-4-methyl-2-[[(2S)-2-(1-oxothian-4-yl)-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.2822 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.28948 265.7
[M+Na]+ 827.27142 269.0
[M-H]- 803.27492 271.9
[M+NH4]+ 822.31602 270.4
[M+K]+ 843.24536 261.1
[M+H-H2O]+ 787.27946 245.3
[M+HCOO]- 849.28040 271.1
[M+CH3COO]- 863.29605 304.4
[M+Na-2H]- 825.25687 302.0
[M]+ 804.28165 311.9
[M]- 804.28275 311.9
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.