CID 486581

Cys-ser-val-thr-cys-gly

Structural Information

Molecular Formula
C20H36N6O9S2
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N)O
InChI
InChI=1S/C20H36N6O9S2/c1-8(2)14(25-18(33)11(5-27)23-16(31)10(21)6-36)19(34)26-15(9(3)28)20(35)24-12(7-37)17(32)22-4-13(29)30/h8-12,14-15,27-28,36-37H,4-7,21H2,1-3H3,(H,22,32)(H,23,31)(H,24,35)(H,25,33)(H,26,34)(H,29,30)/t9-,10+,11+,12+,14+,15+/m1/s1
InChIKey
NXYZRFARQZTBAL-YLHZTVIJSA-N
Compound name
2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

568.19855 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.20583 226.3
[M+Na]+ 591.18777 227.6
[M-H]- 567.19127 229.8
[M+NH4]+ 586.23237 224.4
[M+K]+ 607.16171 223.4
[M+H-H2O]+ 551.19581 210.4
[M+HCOO]- 613.19675 187.9
[M+CH3COO]- 627.21240 263.2
[M+Na-2H]- 589.17322 262.3
[M]+ 568.19800 267.9
[M]- 568.19910 267.9
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