Ml rr-s2 cda (C20H24N10O10P2S2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(OC[C@@H]5C([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=S)(O1)O)O)O

InChI

InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11?,12-,13-,14-,19-,20-,41?,42?/m1/s1

InChIKey

IZJJFUQKKZFVLH-LTKSHMRXSA-N

Compound name

(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	691.066576	200.3
[M+Na]+	713.048518	207.8
[M-H]-	689.052024	192.4
[M+NH4]+	708.093123	201.7
[M+K]+	729.022458	206.5
[M+H-H2O]+	673.056560	192.9
[M+HCOO]-	735.057501	203.8
[M+CH3COO]-	749.073151	208.1
[M+Na-2H]-	711.033966	191.8
[M]+	690.05875142	212.1
[M]-	690.05984858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.066576

200.3

[M+Na]+

713.048518

207.8

[M-H]-

689.052024

192.4

[M+NH4]+

708.093123

201.7

[M+K]+

729.022458

206.5

[M+H-H2O]+

673.056560

192.9

[M+HCOO]-

735.057501

203.8

[M+CH3COO]-

749.073151

208.1

[M+Na-2H]-

711.033966

191.8

[M]+

690.05875142

212.1

[M]-

690.05984858

212.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ml rr-s2 cda

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe