CID 6475423

(e,4s)-4-[[2-[[2-[[(e,1s)-4-hydroxy-1-isopropyl-4-oxo-but-2-enyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-methyl-hex-2-enoic acid

Structural Information

Molecular Formula
C28H32N2O6S2
SMILES
CC([C@H](NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](C(C)C)/C=C/C(=O)O)/C=C/C(=O)O)C
InChI
InChI=1S/C28H32N2O6S2/c1-17(2)21(13-15-25(31)32)29-27(35)19-9-5-7-11-23(19)37-38-24-12-8-6-10-20(24)28(36)30-22(18(3)4)14-16-26(33)34/h5-18,21-22H,1-4H3,(H,29,35)(H,30,36)(H,31,32)(H,33,34)/b15-13+,16-14+/t21-,22-/m1/s1
InChIKey
HYIZXFLOUSQHAB-UDVIYJLQSA-N
Compound name
(E,4S)-4-[[2-[[2-[[(E,3S)-1-carboxy-4-methylpent-1-en-3-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-methylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.17017 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.17745 230.5
[M+Na]+ 579.15939 227.0
[M-H]- 555.16289 230.7
[M+NH4]+ 574.20399 231.7
[M+K]+ 595.13333 221.7
[M+H-H2O]+ 539.16743 221.4
[M+HCOO]- 601.16837 232.0
[M+CH3COO]- 615.18402 250.8
[M+Na-2H]- 577.14484 221.7
[M]+ 556.16962 232.0
[M]- 556.17072 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.