CID 486582

Nh2-cys(acm)-ser-val-thr-cys(acm)-gly-oh

Structural Information

Molecular Formula
C24H40N6O13S4
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CSSCC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSCC(=O)O)N)O
InChI
InChI=1S/C24H40N6O13S4/c1-10(2)18(29-22(41)13(5-31)27-20(39)12(25)6-44-46-8-16(35)36)23(42)30-19(11(3)32)24(43)28-14(7-45-47-9-17(37)38)21(40)26-4-15(33)34/h10-14,18-19,31-32H,4-9,25H2,1-3H3,(H,26,40)(H,27,39)(H,28,43)(H,29,41)(H,30,42)(H,33,34)(H,35,36)(H,37,38)/t11-,12+,13+,14+,18+,19+/m1/s1
InChIKey
FDWNXFRNGWEBQT-NMTWTYPRSA-N
Compound name
2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(carboxymethyldisulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(carboxymethyldisulfanyl)propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.1536 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.16088 239.2
[M+Na]+ 771.14282 241.2
[M-H]- 747.14632 244.9
[M+NH4]+ 766.18742 243.9
[M+K]+ 787.11676 236.6
[M+H-H2O]+ 731.15086 225.8
[M+HCOO]- 793.15180 245.0
[M+CH3COO]- 807.16745 282.1
[M+Na-2H]- 769.12827 275.5
[M]+ 748.15305 283.7
[M]- 748.15415 283.7
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.