CID 6481473

Caprazamycin c

Structural Information

Molecular Formula
C53H87N5O22
SMILES
CCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C(C(=O)N(C1C(=O)OC)C)[C@H](C2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)OC4[C@@H]([C@@H]([C@H](O4)CN)O)O)C)OC(=O)CC(C)CC(=O)OC5C(C(C(C(O5)C)OC)OC)OC
InChI
InChI=1S/C53H87N5O22/c1-10-11-12-13-14-15-16-17-18-19-20-30(75-34(60)23-28(2)24-35(61)78-52-47(72-8)46(71-7)43(70-6)29(3)74-52)25-36(62)76-32-27-56(4)38(48(67)57(5)37(32)50(68)73-9)44(80-51-42(66)39(63)31(26-54)77-51)45-40(64)41(65)49(79-45)58-22-21-33(59)55-53(58)69/h21-22,28-32,37-47,49,51-52,63-66H,10-20,23-27,54H2,1-9H3,(H,55,59,69)/t28?,29?,30?,31-,32+,37?,38?,39-,40+,41-,42-,43?,44-,45?,46?,47?,49?,51?,52?/m1/s1
InChIKey
DZNMMDNLUUVSBH-KEYAEMAUSA-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]-1-oxopentadecan-3-yl] 5-O-(3,4,5-trimethoxy-6-methyloxan-2-yl) 3-methylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

1145.5842 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.5915 310.7
[M+Na]+ 1168.5734 302.8
[M-H]- 1144.5769 306.4
[M+NH4]+ 1163.6180 306.7
[M+K]+ 1184.5474 290.0
[M+H-H2O]+ 1128.5815 294.6
[M+HCOO]- 1190.5824 306.8
[M+CH3COO]- 1204.5981 308.8
[M+Na-2H]- 1166.5589 323.2
[M]+ 1145.5837 314.3
[M]- 1145.5847 314.3
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