CID 71316088

Diglutathionyl mustard phosphoramide

Structural Information

Molecular Formula
C24H43N8O14PS2
SMILES
C(CC(=O)N[C@@H](CSCCN(CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)P(=O)(N)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C24H43N8O14PS2/c25-13(23(41)42)1-3-17(33)30-15(21(39)28-9-19(35)36)11-48-7-5-32(47(27,45)46)6-8-49-12-16(22(40)29-10-20(37)38)31-18(34)4-2-14(26)24(43)44/h13-16H,1-12,25-26H2,(H,28,39)(H,29,40)(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,41,42)(H,43,44)(H3,27,45,46)/t13-,14-,15-,16-/m0/s1
InChIKey
UVGSFFNNXIWBSA-VGWMRTNUSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.20776 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.215036 247.7
[M+Na]+ 785.196978 245.7
[M-H]- 761.200484 251.8
[M+NH4]+ 780.241583 250.0
[M+K]+ 801.170918 244.3
[M+H-H2O]+ 745.205020 230.4
[M+HCOO]- 807.205961 250.9
[M+CH3COO]- 821.221611 254.0
[M+Na-2H]- 783.182426 284.6
[M]+ 762.20721142 277.8
[M]- 762.20830858 277.8
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.