CID 25141411

910580-56-2

Structural Information

Molecular Formula
C45H54N4O10
SMILES
CCC(=O)C[C@@H]1C[C@@](C2=C(CCNC1)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@@]([C@@H]7N5C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI
InChI=1S/C45H54N4O10/c1-7-28(52)20-27-23-44(40(53)57-5,36-30(14-17-46-24-27)29-12-9-10-13-33(29)47-36)32-21-31-34(22-35(32)56-4)49(25-50)38-43(31)16-19-48-18-11-15-42(8-2,37(43)48)39(59-26(3)51)45(38,55)41(54)58-6/h9-13,15,21-22,25,27,37-39,46-47,55H,7-8,14,16-20,23-24H2,1-6H3/t27-,37+,38-,39-,42-,43-,44+,45+/m1/s1
InChIKey
GHCGXAFOOQYBDC-QPSORRKESA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-10-hydroxy-5-methoxy-4-[(5S,7S)-7-methoxycarbonyl-5-(2-oxobutyl)-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.384 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.39128 263.8
[M+Na]+ 833.37322 255.8
[M-H]- 809.37672 259.5
[M+NH4]+ 828.41782 259.4
[M+K]+ 849.34716 256.7
[M+H-H2O]+ 793.38126 251.5
[M+HCOO]- 855.38220 258.6
[M+CH3COO]- 869.39785 257.8
[M+Na-2H]- 831.35867 255.5
[M]+ 810.38345 258.8
[M]- 810.38455 258.8
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.