CID 168818512

Pamirtecan

Structural Information

Molecular Formula
C55H60FN9O13
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)C7CC(C7)OCNC(=O)CNC(=O)[C@H](CC8=CC=CC=C8)NC(=O)CNC(=O)CNC(=O)CCCCCN9C(=O)C=CC9=O)O
InChI
InChI=1S/C55H60FN9O13/c1-3-55(76)36-21-41-50-34(26-65(41)53(74)35(36)27-77-54(55)75)49-38(14-13-33-29(2)37(56)22-39(62-50)48(33)49)63-51(72)31-19-32(20-31)78-28-60-44(68)24-59-52(73)40(18-30-10-6-4-7-11-30)61-45(69)25-58-43(67)23-57-42(66)12-8-5-9-17-64-46(70)15-16-47(64)71/h4,6-7,10-11,15-16,21-22,31-32,38,40,76H,3,5,8-9,12-14,17-20,23-28H2,1-2H3,(H,57,66)(H,58,67)(H,59,73)(H,60,68)(H,61,69)(H,63,72)/t31?,32?,38-,40-,55-/m0/s1
InChIKey
JPJKEHSBLMGNGL-AUVYQOMFSA-N
Compound name
3-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]cyclobutane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1073.4294 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.4367 317.9
[M+Na]+ 1096.4186 319.8
[M-H]- 1072.4221 317.6
[M+NH4]+ 1091.4632 319.7
[M+K]+ 1112.3926 317.5
[M+H-H2O]+ 1056.4267 299.9
[M+HCOO]- 1118.4276 319.3
[M+CH3COO]- 1132.4433 320.9
[M+Na-2H]- 1094.4041 337.2
[M]+ 1073.4289 346.9
[M]- 1073.4299 346.9
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.