CID 165340740

Dtxsid401117329

Structural Information

Molecular Formula
C24H27ClN4O9S
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C24H27ClN4O9S/c25-14-8-13(30)9-18(22(14)29-16-4-2-1-3-12(16)7-20(32)33)39-11-17(23(36)27-10-21(34)35)28-19(31)6-5-15(26)24(37)38/h1-4,8-9,15,17,29-30H,5-7,10-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)/t15-,17-/m0/s1
InChIKey
XTFRUXITOHUVCH-RDJZCZTQSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[2-(carboxymethyl)anilino]-3-chloro-5-hydroxyphenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

582.1187 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.12598 224.3
[M+Na]+ 605.10792 221.6
[M-H]- 581.11142 223.8
[M+NH4]+ 600.15252 223.4
[M+K]+ 621.08186 219.8
[M+H-H2O]+ 565.11596 216.5
[M+HCOO]- 627.11690 228.9
[M+CH3COO]- 641.13255 257.9
[M+Na-2H]- 603.09337 217.7
[M]+ 582.11815 226.8
[M]- 582.11925 226.8
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.