PubChemLite - Gnti (C27H29N5O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N

InChI

InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1

InChIKey

VLNHDKDBGWXJEE-GYHUNEDQSA-N

Compound name

2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine

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]+	472.23433	205.1
[M+Na]+	494.21627	216.9
[M+NH4]+	489.26087	216.5
[M+K]+	510.19021	211.6
[M-H]-	470.21977	217.7
[M+Na-2H]-	492.20172	208.3
[M]+	471.22650	211.7
[M]-	471.22760	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.23433

205.1

[M+Na]+

494.21627

216.9

[M+NH4]+

489.26087

216.5

[M+K]+

510.19021

211.6

[M-H]-

470.21977

217.7

[M+Na-2H]-

492.20172

208.3

[M]+

471.22650

211.7

[M]-

471.22760

211.7

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

Gnti

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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