CID 146684819

Cyanopeptolin 1001

Structural Information

Molecular Formula
C48H72ClN9O12
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)CC(C)C)CC3=CC=C(C=C3)OCl)C)CC(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C4C=CCN4C
InChI
InChI=1S/C48H72ClN9O12/c1-25(2)21-33-42(62)52-32-17-19-39(60)58(46(32)66)37(23-27(5)6)47(67)57(9)36(24-29-12-14-30(70-49)15-13-29)44(64)54-34(22-26(3)4)48(68)69-28(7)40(45(65)53-33)55-41(61)31(16-18-38(50)59)51-43(63)35-11-10-20-56(35)8/h10-15,25-28,31-37,39-40,60H,16-24H2,1-9H3,(H2,50,59)(H,51,63)(H,52,62)(H,53,65)(H,54,64)(H,55,61)
InChIKey
QIUOCBAUBXIBMI-UHFFFAOYSA-N
Compound name
[4-[[12-[[5-amino-2-[(1-methyl-2,5-dihydropyrrole-2-carbonyl)amino]-5-oxopentanoyl]amino]-21-hydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-5-yl]methyl]phenyl] hypochlorite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1001.4989 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.5062 301.5
[M+Na]+ 1024.4881 302.2
[M-H]- 1000.4916 294.5
[M+NH4]+ 1019.5327 299.2
[M+K]+ 1040.4621 284.1
[M+H-H2O]+ 984.49616 273.8
[M+HCOO]- 1046.4971 299.4
[M+CH3COO]- 1060.5128 301.6
[M+Na-2H]- 1022.4736 313.8
[M]+ 1001.4984 316.7
[M]- 1001.4994 316.7
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.