CID 172408051

Bmtp-11

Structural Information

Molecular Formula
C30H54N16O10S2
SMILES
C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)N)C(=O)N)CO
InChI
InChI=1S/C30H54N16O10S2/c1-14-24(52)40-8-20(48)39-9-21(49)44-18(11-47)28(56)46-19(23(32)51)13-58-57-12-15(31)25(53)41-10-22(50)43-16(4-2-6-37-29(33)34)27(55)45-17(26(54)42-14)5-3-7-38-30(35)36/h14-19,47H,2-13,31H2,1H3,(H2,32,51)(H,39,48)(H,40,52)(H,41,53)(H,42,54)(H,43,50)(H,44,49)(H,45,55)(H,46,56)(H4,33,34,37)(H4,35,36,38)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
LOGNWZXNMGWIII-DYKIIFRCSA-N
Compound name
(4R,7S,16S,19S,22S,28R)-28-amino-19,22-bis[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-16-methyl-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

862.36505 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.37233 265.8
[M+Na]+ 885.35427 272.3
[M+NH4]+ 880.39887 271.5
[M+K]+ 901.32821 266.3
[M-H]- 861.35777 264.4
[M+Na-2H]- 883.33972 284.7
[M]+ 862.36450 270.1
[M]- 862.36560 270.1
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.