CID 65359

Navstel

Structural Information

Molecular Formula
C20H32N6O12S2
SMILES
C(CC(=O)N[C@@H](CSSC[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/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChIKey
YPZRWBKMTBYPTK-BJDJZHNGSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

4049
References

33051
Patents

612.152 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.15928 227.1
[M+Na]+ 635.14122 226.5
[M-H]- 611.14472 229.3
[M+NH4]+ 630.18582 229.8
[M+K]+ 651.11516 224.0
[M+H-H2O]+ 595.14926 210.9
[M+HCOO]- 657.15020 231.2
[M+CH3COO]- 671.16585 266.7
[M+Na-2H]- 633.12667 261.5
[M]+ 612.15145 261.8
[M]- 612.15255 261.8
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