CID 6481475

Caprazamycin f

Structural Information

Molecular Formula
C52H85N5O22
SMILES
CC1C(C(C(C(O1)OC(=O)CC(C)CC(=O)OC(CCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C(C(=O)N(C2C(=O)OC)C)[C@H](C3[C@H]([C@H](C(O3)N4C=CC(=O)NC4=O)O)O)OC5[C@@H]([C@@H]([C@H](O5)CN)O)O)C)OC)OC)OC
InChI
InChI=1S/C52H85N5O22/c1-26(2)17-15-13-11-12-14-16-18-29(74-33(59)21-27(3)22-34(60)77-51-46(71-9)45(70-8)42(69-7)28(4)73-51)23-35(61)75-31-25-55(5)37(47(66)56(6)36(31)49(67)72-10)43(79-50-41(65)38(62)30(24-53)76-50)44-39(63)40(64)48(78-44)57-20-19-32(58)54-52(57)68/h19-20,26-31,36-46,48,50-51,62-65H,11-18,21-25,53H2,1-10H3,(H,54,58,68)/t27?,28?,29?,30-,31+,36?,37?,38-,39+,40-,41-,42?,43-,44?,45?,46?,48?,50?,51?/m1/s1
InChIKey
UVDGTJVYPMQEJT-QKTXPZOLSA-N
Compound name
1-O-[1-[[(6S)-2-[(R)-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-methoxycarbonyl-1,4-dimethyl-3-oxo-1,4-diazepan-6-yl]oxy]-12-methyl-1-oxotridecan-3-yl] 5-O-(3,4,5-trimethoxy-6-methyloxan-2-yl) 3-methylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1131.5686 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.5759 308.9
[M+Na]+ 1154.5578 300.8
[M-H]- 1130.5613 305.3
[M+NH4]+ 1149.6024 305.1
[M+K]+ 1170.5318 288.0
[M+H-H2O]+ 1114.5659 292.5
[M+HCOO]- 1176.5668 305.2
[M+CH3COO]- 1190.5825 307.2
[M+Na-2H]- 1152.5433 322.0
[M]+ 1131.5681 314.1
[M]- 1131.5691 314.1
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

patents stripe