CID 72941775

Chir-29498

Structural Information

Molecular Formula
C38H55N5O3
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNCC(=O)N(CCN)CC(=O)N(CC(=O)N)C4CCCC5=CC=CC=C45)C
InChI
InChI=1S/C38H55N5O3/c1-26(2)28-13-15-31-29(21-28)14-16-33-37(3,17-8-18-38(31,33)4)25-41-22-35(45)42(20-19-39)24-36(46)43(23-34(40)44)32-12-7-10-27-9-5-6-11-30(27)32/h5-6,9,11,13,15,21,26,32-33,41H,7-8,10,12,14,16-20,22-25,39H2,1-4H3,(H2,40,44)/t32?,33-,37-,38+/m0/s1
InChIKey
UCQJCJGDMWOONX-XEWALUAGSA-N
Compound name
2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.4305 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.43778 249.0
[M+Na]+ 652.41972 243.4
[M-H]- 628.42322 253.4
[M+NH4]+ 647.46432 254.5
[M+K]+ 668.39366 242.0
[M+H-H2O]+ 612.42776 237.9
[M+HCOO]- 674.42870 256.3
[M+CH3COO]- 688.44435 288.2
[M+Na-2H]- 650.40517 244.3
[M]+ 629.42995 242.6
[M]- 629.43105 242.6
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

No patent data available for this compound.