CID 476334

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-3-methyl-but-3-enyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methyl-pent-4-enoic acid

Structural Information

Molecular Formula
C26H28N2O6S2
SMILES
CC(=C)C[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CC(=C)C)C(=O)O
InChI
InChI=1S/C26H28N2O6S2/c1-15(2)13-19(25(31)32)27-23(29)17-9-5-7-11-21(17)35-36-22-12-8-6-10-18(22)24(30)28-20(26(33)34)14-16(3)4/h5-12,19-20H,1,3,13-14H2,2,4H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t19-,20-/m0/s1
InChIKey
XIJMMOYOGWSJIG-PMACEKPBSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3-methylbut-3-enyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.13885 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.14613 222.1
[M+Na]+ 551.12807 219.4
[M-H]- 527.13157 222.6
[M+NH4]+ 546.17267 224.3
[M+K]+ 567.10201 214.3
[M+H-H2O]+ 511.13611 213.3
[M+HCOO]- 573.13705 224.2
[M+CH3COO]- 587.15270 246.5
[M+Na-2H]- 549.11352 214.2
[M]+ 528.13830 223.2
[M]- 528.13940 223.2
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.