CID 9939943

Rachelmycin

Structural Information

Molecular Formula
C37H33N7O8
SMILES
CC1=CNC2=C1[C@@]34C[C@@H]3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)N
InChI
InChI=1S/C37H33N7O8/c1-14-12-39-27-22(45)10-23-37(24(14)27)11-15(37)13-44(23)35(49)21-9-18-16-4-6-42(28(16)30(46)32(51-2)25(18)41-21)34(48)20-8-19-17-5-7-43(36(38)50)29(17)31(47)33(52-3)26(19)40-20/h8-10,12,15,39-41,46-47H,4-7,11,13H2,1-3H3,(H2,38,50)/t15-,37+/m1/s1
InChIKey
UOWVMDUEMSNCAV-WYENRQIDSA-N
Compound name
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

169
References

3842
Patents

703.2391 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.24638 237.8
[M+Na]+ 726.22832 248.9
[M-H]- 702.23182 236.0
[M+NH4]+ 721.27292 241.6
[M+K]+ 742.20226 252.1
[M+H-H2O]+ 686.23636 221.1
[M+HCOO]- 748.23730 242.9
[M+CH3COO]- 762.25295 246.1
[M+Na-2H]- 724.21377 227.3
[M]+ 703.23855 256.3
[M]- 703.23965 256.3
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

patents stripe