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 248.2
[M+Na]+ 628.19422 250.9
[M-H]- 604.19772 239.1
[M+NH4]+ 623.23882 246.8
[M+K]+ 644.16816 236.7
[M+H-H2O]+ 588.20226 223.0
[M+HCOO]- 650.20320 248.0
[M+CH3COO]- 664.21885 259.4
[M+Na-2H]- 626.17967 263.8
[M]+ 605.20445 266.6
[M]- 605.20555 266.6
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.