CID 15379028

B-956

Structural Information

Molecular Formula
C24H36N2O3S2
SMILES
CC(C)[C@@H](/C=C/[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)/C=C/[C@H](CS)N
InChI
InChI=1S/C24H36N2O3S2/c1-17(2)19(11-12-21(25)16-30)9-10-20(15-18-7-5-4-6-8-18)23(27)26-22(24(28)29)13-14-31-3/h4-12,17,19-22,30H,13-16,25H2,1-3H3,(H,26,27)(H,28,29)/b10-9+,12-11+/t19-,20+,21+,22-/m0/s1
InChIKey
IPRQDTJTDYDPBX-KPVQYLNHSA-N
Compound name
(2S)-2-[[(2S,3E,5S,6E,8R)-8-amino-2-benzyl-5-propan-2-yl-9-sulfanylnona-3,6-dienoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

464.21674 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22402 214.5
[M+Na]+ 487.20596 211.4
[M-H]- 463.20946 212.3
[M+NH4]+ 482.25056 220.6
[M+K]+ 503.17990 205.2
[M+H-H2O]+ 447.21400 205.7
[M+HCOO]- 509.21494 216.6
[M+CH3COO]- 523.23059 237.1
[M+Na-2H]- 485.19141 204.4
[M]+ 464.21619 215.0
[M]- 464.21729 215.0
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.