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]+ 763.21504 247.7
[M+Na]+ 785.19698 245.7
[M-H]- 761.20048 251.8
[M+NH4]+ 780.24158 250.0
[M+K]+ 801.17092 244.3
[M+H-H2O]+ 745.20502 230.4
[M+HCOO]- 807.20596 250.9
[M+CH3COO]- 821.22161 254.0
[M+Na-2H]- 783.18243 284.6
[M]+ 762.20721 277.8
[M]- 762.20831 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.