CID 476373

(4r,5s)-4-(2-{2-(1r,2s)-1-(2-carboxy-ethyl)-2-methyl-butylcarbamoyl]-phenyldisulfanyl}-benzoylamino)-5-methyl-heptanoic acid

Structural Information

Molecular Formula
C30H40N2O6S2
SMILES
CC[C@H](C)[C@@H](CCC(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@H](CCC(=O)O)[C@@H](C)CC
InChI
InChI=1S/C30H40N2O6S2/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/h7-14,19-20,23-24H,5-6,15-18H2,1-4H3,(H,31,37)(H,32,38)(H,33,34)(H,35,36)/t19-,20-,23+,24+/m0/s1
InChIKey
YGTWBUGHBFEATB-UWXQAFAOSA-N
Compound name
(4R,5S)-4-[[2-[[2-[[(3R,4S)-1-carboxy-4-methylhexan-3-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2328 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24008 238.6
[M+Na]+ 611.22202 233.5
[M-H]- 587.22552 238.2
[M+NH4]+ 606.26662 238.5
[M+K]+ 627.19596 229.1
[M+H-H2O]+ 571.23006 229.0
[M+HCOO]- 633.23100 239.2
[M+CH3COO]- 647.24665 258.6
[M+Na-2H]- 609.20747 229.2
[M]+ 588.23225 242.3
[M]- 588.23335 242.3
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.