CID 485581

Acasp-glu-leu-ile-cha-cys

Structural Information

Molecular Formula
C35H58N6O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C35H58N6O12S/c1-6-19(4)29(34(51)39-24(15-21-10-8-7-9-11-21)31(48)40-26(17-54)35(52)53)41-33(50)23(14-18(2)3)38-30(47)22(12-13-27(43)44)37-32(49)25(16-28(45)46)36-20(5)42/h18-19,21-26,29,54H,6-17H2,1-5H3,(H,36,42)(H,37,49)(H,38,47)(H,39,51)(H,40,48)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22+,23-,24-,25-,26-,29-/m0/s1
InChIKey
CSWPZICAVWHBCE-WXXDTOOHSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

786.38336 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.39064 264.7
[M+Na]+ 809.37258 261.1
[M-H]- 785.37608 270.5
[M+NH4]+ 804.41718 267.1
[M+K]+ 825.34652 256.2
[M+H-H2O]+ 769.38062 244.0
[M+HCOO]- 831.38156 267.7
[M+CH3COO]- 845.39721 304.5
[M+Na-2H]- 807.35803 304.0
[M]+ 786.38281 303.4
[M]- 786.38391 303.4
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.