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]+ 480.15474 206.2
[M+Na]+ 502.13668 204.3
[M-H]- 478.14018 203.6
[M+NH4]+ 497.18128 210.7
[M+K]+ 518.11062 202.7
[M+H-H2O]+ 462.14472 197.8
[M+HCOO]- 524.14566 216.5
[M+CH3COO]- 538.16131 238.1
[M+Na-2H]- 500.12213 202.8
[M]+ 479.14691 206.3
[M]- 479.14801 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.