CID 168199705

2922675-91-8

Structural Information

Molecular Formula
C52H64N6O7S
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCOC4=CC5=C(C=C4)C(=NC=N5)C6=CC(=C(C=C6)C(=O)O)C7CCCC7)O
InChI
InChI=1S/C52H64N6O7S/c1-33-47(66-32-56-33)36-19-17-34(18-20-36)29-53-49(61)44-27-38(59)30-58(44)50(62)48(52(2,3)4)57-45(60)16-10-8-6-5-7-9-13-25-65-39-22-24-41-43(28-39)54-31-55-46(41)37-21-23-40(51(63)64)42(26-37)35-14-11-12-15-35/h17-24,26,28,31-32,35,38,44,48,59H,5-16,25,27,29-30H2,1-4H3,(H,53,61)(H,57,60)(H,63,64)/t38-,44+,48-/m1/s1
InChIKey
OXICLXLJBMPGTO-LMIZGRGHSA-N
Compound name
2-cyclopentyl-4-[7-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecoxy]quinazolin-4-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.45575 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.46303 278.6
[M+Na]+ 939.44497 290.4
[M-H]- 915.44847 280.5
[M+NH4]+ 934.48957 283.8
[M+K]+ 955.41891 281.8
[M+H-H2O]+ 899.45301 256.5
[M+HCOO]- 961.45395 284.2
[M+CH3COO]- 975.46960 312.1
[M+Na-2H]- 937.43042 287.2
[M]+ 916.45520 315.3
[M]- 916.45630 315.3
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.