CID 9808998

Edotecarin

Structural Information

Molecular Formula
C29H28N4O11
SMILES
C1=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC(CO)CO)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C(C=C6)O
InChI
InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1
InChIKey
QMVPQBFHUJZJCS-NTKFZFFISA-N
Compound name
13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

48
Patents

608.1755 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18278 236.5
[M+Na]+ 631.16472 241.9
[M+NH4]+ 626.20932 239.1
[M+K]+ 647.13866 243.3
[M-H]- 607.16822 234.1
[M+Na-2H]- 629.15017 241.3
[M]+ 608.17495 237.3
[M]- 608.17605 237.3
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