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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.