CID 155802023

Jizanpeptin e

Structural Information

Molecular Formula
C47H75BrN10O16S
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)CCCN=C(N)N)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C47H75BrN10O16S/c1-11-24(5)36-46(67)74-26(7)37(56-42(63)35(23(3)4)54-41(62)33(72-10)22-73-75(68,69)70)43(64)52-29(14-13-19-51-47(49)50)39(60)53-30-16-18-34(59)58(44(30)65)38(25(6)12-2)45(66)57(8)31(40(61)55-36)21-27-15-17-32(71-9)28(48)20-27/h15,17,20,23-26,29-31,33-38,59H,11-14,16,18-19,21-22H2,1-10H3,(H,52,64)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H4,49,50,51)(H,68,69,70)/t24-,25+,26-,29-,30-,31-,33+,34+,35+,36-,37-,38+/m0/s1
InChIKey
CWXCKTGLJSCRKB-AVZGSPDQSA-N
Compound name
[(2R)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-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-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1146.4266 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.4339 324.9
[M+Na]+ 1169.4158 323.9
[M-H]- 1145.4193 320.2
[M+NH4]+ 1164.4604 322.6
[M+K]+ 1185.3898 305.9
[M+H-H2O]+ 1129.4239 300.0
[M+HCOO]- 1191.4248 322.2
[M+CH3COO]- 1205.4405 323.7
[M+Na-2H]- 1167.4013 344.3
[M]+ 1146.4261 338.9
[M]- 1146.4271 338.9
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.