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

2
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

literature stripe

Patent stripe

patents stripe