CID 44563905

Arsenic triglutathione

Structural Information

Molecular Formula
C30H48AsN9O18S3
SMILES
C(CC(=O)N[C@@H](CS[As](SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C30H48AsN9O18S3/c32-13(28(53)54)1-4-19(41)38-16(25(50)35-7-22(44)45)10-59-31(60-11-17(26(51)36-8-23(46)47)39-20(42)5-2-14(33)29(55)56)61-12-18(27(52)37-9-24(48)49)40-21(43)6-3-15(34)30(57)58/h13-18H,1-12,32-34H2,(H,35,50)(H,36,51)(H,37,52)(H,38,41)(H,39,42)(H,40,43)(H,44,45)(H,46,47)(H,48,49)(H,53,54)(H,55,56)(H,57,58)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKey
UXNWJLSRLNSHSI-QQCJEOGWSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]arsanylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

993.14954 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.15682 268.7
[M+Na]+ 1016.1388 278.2
[M+NH4]+ 1011.1834 278.2
[M+K]+ 1032.1127 267.9
[M-H]- 992.14226 271.8
[M+Na-2H]- 1014.1242 302.1
[M]+ 993.14899 276.8
[M]- 993.15009 276.8
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

patents stripe