CID 90658498

Chebi:136444

Structural Information

Molecular Formula
C20H25N5O7S
SMILES
C1=CC=C2C(=C1)C(=CN2)C/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/b25-17+/t13-,15-/m0/s1
InChIKey
RAKAOQJZHXOSHL-FZRQNGHYSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

479.14746 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.154736 206.2
[M+Na]+ 502.136678 204.3
[M-H]- 478.140184 203.6
[M+NH4]+ 497.181283 210.7
[M+K]+ 518.110618 202.7
[M+H-H2O]+ 462.144720 197.8
[M+HCOO]- 524.145661 216.5
[M+CH3COO]- 538.161311 238.1
[M+Na-2H]- 500.122126 202.8
[M]+ 479.14691142 206.3
[M]- 479.14800858 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.