CID 463452

174740-40-0

Structural Information

Molecular Formula
C32H51NO4
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCC(=O)O
InChI
InChI=1S/C32H51NO4/c1-19(2)20-10-15-32(27(37)33-18-25(35)36)17-16-30(6)21(26(20)32)8-9-23-29(5)13-12-24(34)28(3,4)22(29)11-14-31(23,30)7/h20-24,26,34H,1,8-18H2,2-7H3,(H,33,37)(H,35,36)/t20-,21+,22-,23+,24-,26+,29-,30+,31+,32-/m0/s1
InChIKey
NHZWWMLZMGWNPU-ZZJQNEBHSA-N
Compound name
2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

513.38184 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.38912 224.7
[M+Na]+ 536.37106 226.4
[M-H]- 512.37456 224.2
[M+NH4]+ 531.41566 244.0
[M+K]+ 552.34500 220.2
[M+H-H2O]+ 496.37910 219.0
[M+HCOO]- 558.38004 221.4
[M+CH3COO]- 572.39569 248.2
[M+Na-2H]- 534.35651 219.9
[M]+ 513.38129 216.0
[M]- 513.38239 216.0
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