CID 44343680

Skf-106760

Structural Information

Molecular Formula
C21H35N9O8S2
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N(C1=O)C)CCCN=C(N)N)CC(=O)O)C(=O)N
InChI
InChI=1S/C21H35N9O8S2/c1-10(31)27-13-9-40-39-8-12(17(22)35)29-18(36)11(6-16(33)34)28-15(32)7-26-19(37)14(30(2)20(13)38)4-3-5-25-21(23)24/h11-14H,3-9H2,1-2H3,(H2,22,35)(H,26,37)(H,27,31)(H,28,32)(H,29,36)(H,33,34)(H4,23,24,25)/t11-,12-,13-,14-/m0/s1
InChIKey
WZFJXIKSGKCGRW-XUXIUFHCSA-N
Compound name
2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-14-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

605.205 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.21228 231.5
[M+Na]+ 628.19422 236.3
[M+NH4]+ 623.23882 234.6
[M+K]+ 644.16816 230.9
[M-H]- 604.19772 226.9
[M+Na-2H]- 626.17967 250.2
[M]+ 605.20445 232.7
[M]- 605.20555 232.7
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.