CID 73294409

Crocapeptin a2

Structural Information

Molecular Formula
C48H68N8O12
SMILES
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[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)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)C
InChI
InChI=1S/C48H68N8O12/c1-25(2)22-34-43(62)51-33-19-21-38(59)56(46(33)65)36(24-29-12-10-9-11-13-29)47(66)55(8)35(23-30-14-16-31(57)17-15-30)44(63)53-39(26(3)4)48(67)68-28(7)40(45(64)52-34)54-42(61)32(18-20-37(49)58)50-41(60)27(5)6/h9-17,25-28,32-36,38-40,57,59H,18-24H2,1-8H3,(H2,49,58)(H,50,60)(H,51,62)(H,52,64)(H,53,63)(H,54,61)/t28-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1
InChIKey
QXZJIRDWOWKJFT-PMLDSXJZSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.49567 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.50295 310.2
[M+Na]+ 971.48489 310.9
[M-H]- 947.48839 303.8
[M+NH4]+ 966.52949 308.2
[M+K]+ 987.45883 290.5
[M+H-H2O]+ 931.49293 281.5
[M+HCOO]- 993.49387 308.2
[M+CH3COO]- 1007.5095 310.3
[M+Na-2H]- 969.47034 326.2
[M]+ 948.49512 329.0
[M]- 948.49622 329.0
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

No patent data available for this compound.