CID 465911

Bmy-41219

Structural Information

Molecular Formula
C26H21N3O7
SMILES
C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6N(C5=C3N2)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)NC4=O
InChI
InChI=1S/C26H21N3O7/c30-9-14-21(31)22(32)23(33)26(36-14)29-13-8-4-2-6-11(13)16-18-17(24(34)28-25(18)35)15-10-5-1-3-7-12(10)27-19(15)20(16)29/h1-8,14,21-23,26-27,30-33H,9H2,(H,28,34,35)/t14-,21-,22+,23-,26-/m1/s1
InChIKey
FAKJOUAYZNXZGV-QCUUGYDUSA-N
Compound name
3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

487.13794 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.14522 207.9
[M+Na]+ 510.12716 218.3
[M-H]- 486.13066 212.4
[M+NH4]+ 505.17176 216.8
[M+K]+ 526.10110 212.3
[M+H-H2O]+ 470.13520 202.9
[M+HCOO]- 532.13614 214.4
[M+CH3COO]- 546.15179 215.1
[M+Na-2H]- 508.11261 204.9
[M]+ 487.13739 211.3
[M]- 487.13849 211.3
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.