CID 164218

126053-71-2

Structural Information

Molecular Formula
C23H39N9O8S2
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)(C)C
InChI
InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-19(38)12(8-16(35)36)30-15(34)9-28-20(39)14(32(4)21(13)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,39)(H,29,33)(H,30,34)(H,31,38)(H,35,36)(H4,25,26,27)/t12-,13-,14-,17+/m0/s1
InChIKey
MWLMZCNGBAIZSG-AYMQEEERSA-N
Compound name
2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-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

9
References

24
Patents

633.2363 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.24358 243.4
[M+Na]+ 656.22552 247.2
[M-H]- 632.22902 235.2
[M+NH4]+ 651.27012 242.6
[M+K]+ 672.19946 230.9
[M+H-H2O]+ 616.23356 218.9
[M+HCOO]- 678.23450 243.9
[M+CH3COO]- 692.25015 265.7
[M+Na-2H]- 654.21097 261.2
[M]+ 633.23575 262.7
[M]- 633.23685 262.7
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.