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

11
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

literature stripe

Patent stripe

patents stripe