CID 6475424

(e)-(4s,5s)-4-{(2-{2-[(1s,2s)-1-((e)-2-carboxy-vinyl)-2-methyl-butylcarbamoyl]-phenyldisulfanyl}-phenyl)-benzoylamino}-5-methyl-hept-2-enoic acid

Structural Information

Molecular Formula
C30H36N2O6S2
SMILES
CC[C@@H]([C@H](NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H]([C@H](CC)C)/C=C/C(=O)O)/C=C/C(=O)O)C
InChI
InChI=1S/C30H36N2O6S2/c1-5-19(3)23(15-17-27(33)34)31-29(37)21-11-7-9-13-25(21)39-40-26-14-10-8-12-22(26)30(38)32-24(20(4)6-2)16-18-28(35)36/h7-20,23-24H,5-6H2,1-4H3,(H,31,37)(H,32,38)(H,33,34)(H,35,36)/b17-15+,18-16+/t19-,20-,23+,24+/m0/s1
InChIKey
HIZYCYGLTSPJDJ-CAWBQHQNSA-N
Compound name
(E,4S,5S)-4-[[2-[[2-[[(E,3S,4S)-1-carboxy-4-methylhex-1-en-3-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.2015 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.20878 238.2
[M+Na]+ 607.19072 233.8
[M-H]- 583.19422 238.0
[M+NH4]+ 602.23532 238.3
[M+K]+ 623.16466 228.2
[M+H-H2O]+ 567.19876 228.8
[M+HCOO]- 629.19970 239.1
[M+CH3COO]- 643.21535 256.2
[M+Na-2H]- 605.17617 228.7
[M]+ 584.20095 240.4
[M]- 584.20205 240.4
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.