CID 131954722

7n,7'n'-dithiodiethylenedimitomycin c

Structural Information

Molecular Formula
C34H42N8O10S2
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@@H]2COC(=O)N)OC)N4)NCCSSCCNC5=C(C(=O)C6=C(C5=O)[C@H]([C@]7(N6C[C@@H]8[C@H]7N8)OC)COC(=O)N)C
InChI
InChI=1S/C34H42N8O10S2/c1-13-21(27(45)19-15(11-51-31(35)47)33(49-3)29-17(39-29)9-41(33)23(19)25(13)43)37-5-7-53-54-8-6-38-22-14(2)26(44)24-20(28(22)46)16(12-52-32(36)48)34(50-4)30-18(40-30)10-42(24)34/h15-18,29-30,37-40H,5-12H2,1-4H3,(H2,35,47)(H2,36,48)/t15-,16-,17-,18-,29-,30-,33+,34+/m1/s1
InChIKey
NYSVZLHPZIUDAC-CNQMNLIWSA-N
Compound name
[(4R,6R,7S,8S)-11-[2-[2-[[(4R,6R,7S,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]ethyldisulfanyl]ethylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

786.2465 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.25378 243.8
[M+Na]+ 809.23572 254.3
[M-H]- 785.23922 241.4
[M+NH4]+ 804.28032 247.2
[M+K]+ 825.20966 253.5
[M+H-H2O]+ 769.24376 229.8
[M+HCOO]- 831.24470 248.5
[M+CH3COO]- 845.26035 251.5
[M+Na-2H]- 807.22117 250.0
[M]+ 786.24595 260.3
[M]- 786.24705 260.3
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