CID 5494840

Ind(14)-c(o)nc4glc(2tfa)

Structural Information

Molecular Formula
C54H74N6O12
SMILES
CC1(OCC(O1)[C@@H]2[C@@H]([C@H]3C(O2)OC(O3)(C)C)OC(=O)NCCCCC(=O)O[C@@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)CN7CCN(C[C@H]7C(=O)NC(C)(C)C)CC8=CN=CC=C8)C
InChI
InChI=1S/C54H74N6O12/c1-52(2,3)58-49(64)40-32-59(30-35-18-15-22-55-29-35)24-25-60(40)31-38(27-37(26-34-16-9-8-10-17-34)48(63)57-44-39-20-12-11-19-36(39)28-41(44)61)67-43(62)21-13-14-23-56-51(65)69-46-45(42-33-66-53(4,5)70-42)68-50-47(46)71-54(6,7)72-50/h8-12,15-20,22,29,37-38,40-42,44-47,50,61H,13-14,21,23-28,30-33H2,1-7H3,(H,56,65)(H,57,63)(H,58,64)/t37-,38+,40+,41-,42?,44+,45-,46+,47+,50?/m1/s1
InChIKey
HCVLFUJXUQNTGJ-MVYFITSBSA-N
Compound name
[(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

998.5365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.54378 289.3
[M+Na]+ 1021.5257 291.4
[M-H]- 997.52922 291.9
[M+NH4]+ 1016.5703 292.5
[M+K]+ 1037.4997 297.0
[M+H-H2O]+ 981.53376 277.2
[M+HCOO]- 1043.5347 292.6
[M+CH3COO]- 1057.5504 294.9
[M+Na-2H]- 1019.5112 304.6
[M]+ 998.53595 314.7
[M]- 998.53705 314.7
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.