CID 160028

Ukrain

Structural Information

Molecular Formula
C66H72N6O15PS
SMILES
C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C
InChI
InChI=1S/C66H72N6O15PS/c1-70(25-43-37(4-7-49-64(43)85-31-76-49)58-46(73)16-34-19-52-55(82-28-79-52)22-40(34)61(58)70)13-10-67-88(89,68-11-14-71(2)26-44-38(5-8-50-65(44)86-32-77-50)59-47(74)17-35-20-53-56(83-29-80-53)23-41(35)62(59)71)69-12-15-72(3)27-45-39(6-9-51-66(45)87-33-78-51)60-48(75)18-36-21-54-57(84-30-81-54)24-42(36)63(60)72/h4-9,19-24,46-48,58-63,73-75H,10-18,25-33H2,1-3H3,(H3,67,68,69,89)/q+3/t46-,47-,48-,58-,59-,60-,61+,62+,63+,70?,71?,72?,88?/m0/s1
InChIKey
DZWOYVBKCHRHGV-OZLOOOLJSA-N
Compound name
(1S,12S,13R)-24-[2-[bis[2-[(1S,12S,13R)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-yl]ethylamino]phosphinothioylamino]ethyl]-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

194
References

4905
Patents

1251.4514 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1252.4587 302.2
[M+Na]+ 1274.4406 306.1
[M+NH4]+ 1269.4852 304.4
[M+K]+ 1290.4146 312.8
[M-H]- 1250.4441 302.8
[M+Na-2H]- 1272.4261 306.5
[M]+ 1251.4509 303.8
[M]- 1251.4519 303.8
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