CID 5275961

Ealfqcg-sno

Structural Information

Molecular Formula
C35H51N9O13S
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C35H51N9O13S/c1-18(2)14-24(41-30(51)19(3)38-32(53)22(39-20(4)45)11-13-28(47)48)34(55)42-25(15-21-8-6-5-7-9-21)35(56)40-23(10-12-27(36)46)33(54)43-26(17-58-44-57)31(52)37-16-29(49)50/h5-9,18-19,22-26H,10-17H2,1-4H3,(H2,36,46)(H,37,52)(H,38,53)(H,39,45)(H,40,56)(H,41,51)(H,42,55)(H,43,54)(H,47,48)(H,49,50)/t19-,22-,23-,24-,25-,26-/m0/s1
InChIKey
OPLYHCUKCLVCHF-KTHKBMNISA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

837.3327 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.33998 280.1
[M+Na]+ 860.32192 275.5
[M-H]- 836.32542 286.4
[M+NH4]+ 855.36652 282.3
[M+K]+ 876.29586 272.4
[M+H-H2O]+ 820.32996 258.5
[M+HCOO]- 882.33090 282.4
[M+CH3COO]- 896.34655 284.7
[M+Na-2H]- 858.30737 321.6
[M]+ 837.33215 320.7
[M]- 837.33325 320.7
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.