CID 155802268

Jizanpeptin d

Structural Information

Molecular Formula
C48H77BrN8O16S
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC(=C(C=C3)OC)Br)C)[C@H](C)CC)O)CCCCN)NC(=O)C([C@@H](C)CC)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)/t25-,26-,27+,28-,31-,32-,33-,35+,36+,37?,38-,39-,40-/m0/s1
InChIKey
PKBSRAAKQRNSBG-LBZLCFKRSA-N
Compound name
[(2R)-3-[[(3S)-1-[[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1132.4362 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.4435 320.5
[M+Na]+ 1155.4254 321.0
[M-H]- 1131.4289 315.3
[M+NH4]+ 1150.4700 318.4
[M+K]+ 1171.3994 300.4
[M+H-H2O]+ 1115.4335 296.3
[M+HCOO]- 1177.4344 318.3
[M+CH3COO]- 1191.4501 320.0
[M+Na-2H]- 1153.4109 336.4
[M]+ 1132.4357 333.2
[M]- 1132.4367 333.2
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.