CID 73294594

Precrocapeptin a2

Structural Information

Molecular Formula
C48H68N8O11
SMILES
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)C
InChI
InChI=1S/C48H68N8O11/c1-26(2)23-34-47(65)56-22-12-15-36(56)43(61)51-35(24-30-13-10-9-11-14-30)46(64)55(8)37(25-31-16-18-32(57)19-17-31)44(62)53-39(27(3)4)48(66)67-29(7)40(45(63)52-34)54-42(60)33(20-21-38(49)58)50-41(59)28(5)6/h9-11,13-14,16-19,26-29,33-37,39-40,57H,12,15,20-25H2,1-8H3,(H2,49,58)(H,50,59)(H,51,61)(H,52,63)(H,53,62)(H,54,60)/t29-,33?,34+,35+,36+,37+,39+,40+/m1/s1
InChIKey
LDMRMYQAHKZFAA-NFQAEIQHSA-N
Compound name
N-[(3S,6S,7R,10S,13S,16S,19S)-16-benzyl-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10-propan-2-yl-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylpropanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.50073 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.50801 308.0
[M+Na]+ 955.48995 309.9
[M-H]- 931.49345 303.1
[M+NH4]+ 950.53455 306.8
[M+K]+ 971.46389 292.3
[M+H-H2O]+ 915.49799 278.5
[M+HCOO]- 977.49893 306.7
[M+CH3COO]- 991.51458 308.8
[M+Na-2H]- 953.47540 321.0
[M]+ 932.50018 328.1
[M]- 932.50128 328.1
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

No patent data available for this compound.