CID 146684821

Cyanopeptolin 1003

Structural Information

Molecular Formula
C47H70ClN9O13
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)OCl)C)C(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C
InChI
InChI=1S/C47H70ClN9O13/c1-23(2)21-32-41(62)51-31-17-19-36(60)57(45(31)66)39(25(5)6)46(67)55(9)34(22-28-12-14-29(70-48)15-13-28)43(64)53-37(24(3)4)47(68)69-26(7)38(44(65)52-32)54-40(61)30(16-18-35(49)59)50-42(63)33-11-10-20-56(33)27(8)58/h12-15,23-26,30-34,36-39,60H,10-11,16-22H2,1-9H3,(H2,49,59)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H,54,61)
InChIKey
HWAWOAULBRCOMM-UHFFFAOYSA-N
Compound name
[4-[[12-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-amino-5-oxopentanoyl]amino]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,8-di(propan-2-yl)-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

1003.47815 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.4854 300.2
[M+Na]+ 1026.4674 299.6
[M-H]- 1002.4709 293.7
[M+NH4]+ 1021.5120 297.6
[M+K]+ 1042.4413 282.2
[M+H-H2O]+ 986.47541 272.5
[M+HCOO]- 1048.4764 297.8
[M+CH3COO]- 1062.4920 300.1
[M+Na-2H]- 1024.4528 313.0
[M]+ 1003.4776 314.5
[M]- 1003.4787 314.5
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.