CID 491615

2-[[(1s)-2-[[(1s)-1-[[(1r)-1-[2-[[2-[[(1s)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-1-(1-oxothian-4-yl)ethyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C37H47N5O11S
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=CC=C3C(=O)O
InChI
InChI=1S/C37H47N5O11S/c1-4-10-26(31(44)35(48)38-20-28(43)41-30(37(51)52)22-11-6-5-7-12-22)39-33(46)27(19-21(2)3)40-34(47)29(23-15-17-54(53)18-16-23)42-32(45)24-13-8-9-14-25(24)36(49)50/h5-9,11-14,21,23,26-27,29-30H,4,10,15-20H2,1-3H3,(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,45)(H,49,50)(H,51,52)/t23?,26-,27+,29+,30+,54?/m1/s1
InChIKey
OIDFKAMKAGHOKB-QHJDEJLUSA-N
Compound name
2-[[(1S)-2-[[(2S)-1-[[(3R)-1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxo-1-(1-oxothian-4-yl)ethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.29926 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.30654 266.9
[M+Na]+ 792.28848 268.1
[M-H]- 768.29198 272.7
[M+NH4]+ 787.33308 270.7
[M+K]+ 808.26242 260.5
[M+H-H2O]+ 752.29652 245.1
[M+HCOO]- 814.29746 271.4
[M+CH3COO]- 828.31311 299.7
[M+Na-2H]- 790.27393 302.2
[M]+ 769.29871 309.6
[M]- 769.29981 309.6
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.