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 267.4
[M+Na]+ 885.35427 266.0
[M-H]- 861.35777 252.7
[M+NH4]+ 880.39887 262.5
[M+K]+ 901.32821 253.7
[M+H-H2O]+ 845.36231 236.6
[M+HCOO]- 907.36325 262.9
[M+CH3COO]- 921.37890 265.6
[M+Na-2H]- 883.33972 279.7
[M]+ 862.36450 276.0
[M]- 862.36560 276.0
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.